4-methoxycyclohepta-1,3,6-trien-1-amine

C8H11NO — CID 142264180

IUPAC4-methoxycyclohepta-1,3,6-trien-1-amine
SMILESCOC1=CC=C(N)C=CC1
InChIInChI=1S/C8H11NO/c1-10-8-4-2-3-7(9)5-6-8/h2-3,5-6H,4,9H2,1H3
InChIKeyCVCARXIBUVPHGZ-UHFFFAOYSA-N
MW137.18 g/mol
LogP1.32
Rot. Bonds1

About 4-methoxycyclohepta-1,3,6-trien-1-amine

4-methoxycyclohepta-1,3,6-trien-1-amine (PubChem CID 142264180) has the molecular formula C8H11NO and a molecular weight of 137.18 g/mol. Its IUPAC name is 4-methoxycyclohepta-1,3,6-trien-1-amine.

Molecular Properties

Compound Name4-methoxycyclohepta-1,3,6-trien-1-amine
PubChem CID142264180
Molecular FormulaC8H11NO
Molecular Weight137.18 g/mol
Exact Mass137.08
IUPAC Name4-methoxycyclohepta-1,3,6-trien-1-amine
SMILESCOC1=CC=C(N)C=CC1
InChIInChI=1S/C8H11NO/c1-10-8-4-2-3-7(9)5-6-8/h2-3,5-6H,4,9H2,1H3
InChIKeyCVCARXIBUVPHGZ-UHFFFAOYSA-N
XLogP1.32
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.18
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3E,6E)-4-fluoro-6-methoxynona-1,3,6-trien-2-amine
CID 138711458
6-Fluoro-4-methoxy-2-methylcyclohepta-1,3,6-trien-1-amine
CID 138711459
2-Methoxycyclohexa-1,5-dien-1-amine
CID 21659860
(3E,5E)-6-methoxyhepta-1,3,5-trien-3-amine
CID 88997185
4-Butoxycyclohexa-1,4,5-trien-1-amine
CID 89035626
(3E,5E)-6-methoxyhexa-3,5-dien-3-amine
CID 89073724
(2Z,4Z)-2-methoxy-5,6-dimethylhepta-2,4,6-trien-3-amine
CID 134176903
(3E)-6-methoxyhepta-1,3,6-trien-4-amine
CID 134484577
5-Ethyl-4-methoxycyclohepta-1,4,6-trien-1-amine
CID 138711950
(3E)-4-methoxyhexa-1,3-dien-2-amine
CID 139378141
5-Methoxycyclohexa-1,5-dien-1-amine
CID 141836347
Ethane;molecular hydrogen;4-propoxycyclohepta-1,3,6-trien-1-amine
CID 141975281

Frequently Asked Questions

What is the IUPAC name of 4-methoxycyclohepta-1,3,6-trien-1-amine?
The IUPAC name of 4-methoxycyclohepta-1,3,6-trien-1-amine (CID 142264180) is 4-methoxycyclohepta-1,3,6-trien-1-amine.
What is the SMILES notation for 4-methoxycyclohepta-1,3,6-trien-1-amine?
The canonical SMILES for 4-methoxycyclohepta-1,3,6-trien-1-amine is COC1=CC=C(N)C=CC1.
What is the InChIKey of 4-methoxycyclohepta-1,3,6-trien-1-amine?
The InChIKey is CVCARXIBUVPHGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO/c1-10-8-4-2-3-7(9)5-6-8/h2-3,5-6H,4,9H2,1H3.
What are the key properties of 4-methoxycyclohepta-1,3,6-trien-1-amine?
4-methoxycyclohepta-1,3,6-trien-1-amine has a molecular weight of 137.18 g/mol, XLogP of 1.32, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxycyclohepta-1,3,6-trien-1-amine is sourced from PubChem (CID 142264180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).